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

• ChemBase编号: 385625
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)Cn3cncc3)CC)CC2)(CC1)C(=O)N
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1(CC1)C(=O)N)Cn1cncc1
• InChI: InChI=1S/C18H25N7O2/c1-2-25-14(11-23-10-7-20-12-23)21-22-15(25)13-3-8-24(9-4-13)17(27)18(5-6-18)16(19)26/h7,10,12-13H,2-6,8-9,11H2,1H3,(H2,19,26)
• InChIKey: XIRFQGROOBHBQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.464051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5906683
• LogD (pH = 7.4): -1.12591
• Log P: -1.0652008
• 摩尔折射率: 100.5432 cm^3
• 极化性: 37.483864 Å^3
• 极化表面积: 111.93 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: 1
• Log P: -1.58
• LOG S: -1.87
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 6