1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethan-1-one

• ChemBase编号: 757324
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)COCC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-26-14-18(25)23-11-7-15(8-12-23)19-21-20-17(24(19)16-5-6-16)13-22-9-3-4-10-22/h15-16H,2-14H2,1H3
• InChIKey: VZUCREVYMJZBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethanone
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5340755
• LogD (pH = 7.4): -0.13712336
• Log P: 0.023196727
• 摩尔折射率: 102.3878 cm^3
• 极化性: 38.745426 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7