5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 819991
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(Cc1ccncc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H20N6O/c1-14(10-15-6-8-21-9-7-15)23-20(27)18-11-16(24-25-18)12-26-13-22-17-4-2-3-5-19(17)26/h2-9,11,13-14H,10,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: LRKMFTNKJDIAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(1-methyl-2-pyridin-4-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.610125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7026334
• LogD (pH = 7.4): 2.0717068
• Log P: 2.1040418
• 摩尔折射率: 103.2753 cm^3
• 极化性: 39.866673 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.11
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6