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

• ChemBase编号: 554288
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)CCN
• InChI: InChI=1S/C17H30N6O/c1-2-23-15(13-21-9-3-4-10-21)19-20-17(23)14-6-11-22(12-7-14)16(24)5-8-18/h14H,2-13,18H2,1H3
• InChIKey: WSDRTJOTXCDZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4383326
• LogD (pH = 7.4): -2.8243341
• Log P: -0.9553634
• 摩尔折射率: 96.7823 cm^3
• 极化性: 36.61277 Å^3
• 极化表面积: 80.28 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: 1
• Log P: 0.29
• LOG S: -3.2
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6