6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 335543
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2cnccc2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C26H29N5O4/c1-34-21-8-6-20(7-9-21)23-11-24(29-28-23)26(33)31-15-22(35-17-18-4-5-18)14-30(25(32)16-31)13-19-3-2-10-27-12-19/h2-3,6-12,18,22H,4-5,13-17H2,1H3,(H,28,29)
• InChIKey: STYLIQIDPIASPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.419315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5455207
• LogD (pH = 7.4): 1.6128224
• Log P: 1.6178652
• 摩尔折射率: 130.5647 cm^3
• 极化性: 50.995426 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.8
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7