4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 422540
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-19-18(25)23-11-7-14(8-12-23)17-21-20-16(24(17)15-5-6-15)13-22-9-3-4-10-22/h14-15H,2-13H2,1H3,(H,19,25)
• InChIKey: JNDOMDKJFYISSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.074892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4698235
• LogD (pH = 7.4): -0.072871305
• Log P: 0.0874488
• 摩尔折射率: 99.5078 cm^3
• 极化性: 37.342846 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5