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

• ChemBase编号: 763957
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H32N6O/c1-4-24-15(13-22-9-5-6-10-22)20-21-16(24)14-7-11-23(12-8-14)17(25)18(2,3)19/h14H,4-13,19H2,1-3H3
• InChIKey: FEZADAZTGFJYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5203123
• LogD (pH = 7.4): -1.6016009
• Log P: -0.19084598
• 摩尔折射率: 101.2901 cm^3
• 极化性: 38.451977 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.43
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5