1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 787279
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)N)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H25N7O/c19-18(5-6-18)17(26)24-8-3-13(4-9-24)16-22-21-15(25(16)14-1-2-14)11-23-10-7-20-12-23/h7,10,12-14H,1-6,8-9,11,19H2
• InChIKey: PWYCKCJBFFPERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.013347
• LogD (pH = 7.4): -1.888535
• Log P: -0.9074229
• 摩尔折射率: 98.1769 cm^3
• 极化性: 37.030502 Å^3
• 极化表面积: 94.86 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: -1.56
• LOG S: -1.77
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5