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

• ChemBase编号: 683439
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)CN3CCCC3)C)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H28N6O2/c1-22-14(12-23-8-2-3-9-23)20-21-15(22)13-4-10-24(11-5-13)17(26)18(6-7-18)16(19)25/h13H,2-12H2,1H3,(H2,19,25)
• InChIKey: WGJBXSIFPGYYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4348571
• LogD (pH = 7.4): -1.0563626
• Log P: -0.9044937
• 摩尔折射率: 99.4142 cm^3
• 极化性: 37.4464 Å^3
• 极化表面积: 97.35 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: -1.14
• LOG S: -2.17
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5