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

• ChemBase编号: 733477
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2CC2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)CCC1CC1
• InChI: InChI=1S/C21H33N5O/c27-20(8-5-16-3-4-16)25-13-9-17(10-14-25)21-23-22-19(26(21)18-6-7-18)15-24-11-1-2-12-24/h16-18H,1-15H2
• InChIKey: VXXXFCDRKSQHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.303796
• LogD (pH = 7.4): 1.0931566
• Log P: 1.2534767
• 摩尔折射率: 107.7611 cm^3
• 极化性: 40.991585 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7