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

• ChemBase编号: 668525
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1(N)CC1)CN1CCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-24-15(13-22-9-3-4-10-22)20-21-16(24)14-5-11-23(12-6-14)17(25)18(19)7-8-18/h14H,2-13,19H2,1H3
• InChIKey: OBBCQUCKAWBSQF-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]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6280518
• LogD (pH = 7.4): -1.576724
• Log P: -0.49866444
• 摩尔折射率: 99.3339 cm^3
• 极化性: 37.727345 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: -0.04
• LOG S: -3.0
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5