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

• ChemBase编号: 747941
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-2-23-16(13-21-9-3-4-10-21)19-20-17(23)14-7-11-22(12-8-14)18(24)15-5-6-15/h14-15H,2-13H2,1H3
• InChIKey: ZJCNNGJDRZHKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-[4-ethyl-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): -1.0373679
• LogD (pH = 7.4): 0.35389355
• Log P: 0.51154995
• 摩尔折射率: 96.1224 cm^3
• 极化性: 36.198807 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: 1.23
• LOG S: -2.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5