3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 436239
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(Cc2ccncc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H27N5O/c1-15-16(2)21-22-18(15)4-5-19(25)24-11-3-10-23(12-13-24)14-17-6-8-20-9-7-17/h6-9H,3-5,10-14H2,1-2H3,(H,21,22)
• InChIKey: WYKKIUIUUYHKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0388529
• LogD (pH = 7.4): 0.6189811
• Log P: 1.000935
• 摩尔折射率: 100.4079 cm^3
• 极化性: 37.93313 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5