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

• ChemBase编号: 739033
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: C1(C(=O)N2CC(c3n(c(nn3)Cn3cncc3)C)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N7O2/c1-22-13(10-23-8-6-19-11-23)20-21-14(22)12-3-2-7-24(9-12)16(26)17(4-5-17)15(18)25/h6,8,11-12H,2-5,7,9-10H2,1H3,(H2,18,25)
• InChIKey: IFSWAUCODQCTLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.599084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7915723
• LogD (pH = 7.4): -1.3268107
• Log P: -1.2661014
• 摩尔折射率: 95.6406 cm^3
• 极化性: 35.65411 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: -2.06
• LOG S: -1.36
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 5