5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyrazin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 708001
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCCc1cnccn1
• InChI: InChI=1S/C19H19N7O/c1-13-23-16-4-2-3-5-18(16)26(13)12-15-10-17(25-24-15)19(27)22-7-6-14-11-20-8-9-21-14/h2-5,8-11H,6-7,12H2,1H3,(H,22,27)(H,24,25)
• InChIKey: UTRICFSXHCSSBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.62204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.030524569
• LogD (pH = 7.4): 0.5776015
• Log P: 0.62268263
• 摩尔折射率: 100.5625 cm^3
• 极化性: 38.891895 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.71
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6