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

• ChemBase编号: 344049
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(C)(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C20H35N5O/c1-5-25-17(15-23-10-6-7-11-23)21-22-19(25)16-8-12-24(13-9-16)18(26)14-20(2,3)4/h16H,5-15H2,1-4H3
• InChIKey: UYBBUHIYHWCEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3-dimethylbutan-1-one
• 别名: 1-(3,3-dimethylbutanoyl)-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): -0.08499366
• LogD (pH = 7.4): 1.3062681
• Log P: 1.4639244
• 摩尔折射率: 106.9748 cm^3
• 极化性: 40.60458 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6