1-cyclopropanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 531761
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CC2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)C1CC1
• InChI: InChI=1S/C19H29N5O/c25-19(15-3-4-15)23-11-7-14(8-12-23)18-21-20-17(24(18)16-5-6-16)13-22-9-1-2-10-22/h14-16H,1-13H2
• InChIKey: QLJQLKHAWCUYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-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): -0.9369659
• LogD (pH = 7.4): 0.45998645
• Log P: 0.62030655
• 摩尔折射率: 98.585 cm^3
• 极化性: 37.313164 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.67
• LOG S: -2.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5