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

• ChemBase编号: 400472
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)N)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H27N7O/c1-3-25-15(12-24-11-8-20-13(24)2)21-22-16(25)14-4-9-23(10-5-14)17(26)18(19)6-7-18/h8,11,14H,3-7,9-10,12,19H2,1-2H3
• InChIKey: WCSUIAAGHOLPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropan-1-amine
• IUPAC传统名: 1-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropan-1-amine
• 别名: 1-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -4.4786663
• LogD (pH = 7.4): -2.0358205
• Log P: -0.89311475
• 摩尔折射率: 100.155 cm^3
• 极化性: 37.675 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: -0.93
• LOG S: -2.32
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5