6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 556451
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C27H37N5O4/c1-35-23-9-7-21(8-10-23)27-22(14-28-29-27)15-30-16-24(36-19-20-5-6-20)17-32(26(34)18-30)13-3-12-31-11-2-4-25(31)33/h7-10,14,20,24H,2-6,11-13,15-19H2,1H3,(H,28,29)
• InChIKey: MFAONTRZIJQUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.527436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.038779616
• LogD (pH = 7.4): 1.2496375
• Log P: 1.3669692
• 摩尔折射率: 137.9534 cm^3
• 极化性: 54.352535 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -1.53
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 10