N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 525040
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(NC(=O)N2C(c3nc(n[nH]3)C)CCC2)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-11-10-18-24(13-6-3-4-7-13)16(11)20-17(25)23-9-5-8-14(23)15-19-12(2)21-22-15/h10,13-14H,3-9H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: JOPNFGBAAYZUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2154276
• LogD (pH = 7.4): 2.1696963
• Log P: 2.216148
• 摩尔折射率: 107.714 cm^3
• 极化性: 35.43732 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.39
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3