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

• ChemBase编号: 742132
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)C
• InChI: InChI=1S/C19H32N6O/c1-22(2)14-18(26)24-11-7-15(8-12-24)19-21-20-17(25(19)16-5-6-16)13-23-9-3-4-10-23/h15-16H,3-14H2,1-2H3
• InChIKey: DBDIRBODHOFZJY-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-(dimethylamino)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-(dimethylamino)ethanone
• 别名: (2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8156474
• LogD (pH = 7.4): -0.7817745
• Log P: -0.2679912
• 摩尔折射率: 104.6148 cm^3
• 极化性: 39.566036 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6