1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 729027
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)Cn3nccc3)C)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H23N7O2/c1-22-13(11-24-8-2-7-19-24)20-21-14(22)12-3-9-23(10-4-12)16(26)17(5-6-17)15(18)25/h2,7-8,12H,3-6,9-11H2,1H3,(H2,18,25)
• InChIKey: QKASDAXYUJZXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.460708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0996448
• LogD (pH = 7.4): -1.0993584
• Log P: -1.0993547
• 摩尔折射率: 106.8465 cm^3
• 极化性: 35.648182 Å^3
• 极化表面积: 111.93 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: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.64
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 5