4-chloro-N,N-bis(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 438137
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cnccc2)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C17H15ClN4O/c18-15-7-16(21-10-15)17(23)22(11-13-3-1-5-19-8-13)12-14-4-2-6-20-9-14/h1-10,21H,11-12H2
• InChIKey: HAKGRYIHKHCGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-bis(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N,N-bis(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N,N-bis(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.109546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7442682
• LogD (pH = 7.4): 1.8867428
• Log P: 1.8887695
• 摩尔折射率: 89.2823 cm^3
• 极化性: 33.82749 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5