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

• ChemBase编号: 417917
• 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)CNC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H30N6O/c1-19-12-17(25)23-10-6-14(7-11-23)18-21-20-16(24(18)15-4-5-15)13-22-8-2-3-9-22/h14-15,19H,2-13H2,1H3
• InChIKey: LIIMNLYCQPQSCA-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-(methylamino)ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1842184
• LogD (pH = 7.4): -2.2358048
• Log P: -0.6510391
• 摩尔折射率: 99.3201 cm^3
• 极化性: 37.727116 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.87
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6