5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 339696
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H19N5OS/c26-20(25(16-5-6-16)10-14-7-8-27-12-14)18-9-15(22-23-18)11-24-13-21-17-3-1-2-4-19(17)24/h1-4,7-9,12-13,16H,5-6,10-11H2,(H,22,23)
• InChIKey: ULXLVAFRPKPINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-cyclopropyl-N-(3-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.459963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8010402
• LogD (pH = 7.4): 3.07678
• Log P: 3.0861607
• 摩尔折射率: 105.4721 cm^3
• 极化性: 40.524544 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6