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

• ChemBase编号: 440377
• 分子式: C18H34N6
• 平均质量: 334.50276
• 单一同位素质量: 334.28449512
• SMILES: n1(c(nnc1C1CCN(CC(N)(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)CC(N)(C)C
• InChI: InChI=1S/C18H34N6/c1-4-24-16(13-22-9-5-6-10-22)20-21-17(24)15-7-11-23(12-8-15)14-18(2,3)19/h15H,4-14,19H2,1-3H3
• InChIKey: GBHFFOMPAJLWTG-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}-2-methylpropan-2-amine
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-2-amine
• 别名: (2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,1-dimethylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6665063
• LogD (pH = 7.4): -2.2961051
• Log P: 0.40502727
• 摩尔折射率: 101.4588 cm^3
• 极化性: 38.691364 Å^3
• 极化表面积: 63.21 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: 1.47
• LOG S: -1.89
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 6