(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 586941
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C18H19N5O2/c1-11-6-7-16(25-11)14-8-23(9-15(14)19)18(24)13-5-3-2-4-12(13)17-20-10-21-22-17/h2-7,10,14-15H,8-9,19H2,1H3,(H,20,21,22)/t14-,15-/m0/s1
• InChIKey: HBWQEGYQXJABDZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 9.086994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6691338
• LogD (pH = 7.4): -0.112532824
• Log P: 0.6833248
• 摩尔折射率: 105.564 cm^3
• 极化性: 35.757328 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.99
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 3